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PmCo3P2

Alexandria ALEX

Alex-ID: agm005809229 · Space group: C2/m (#12)

Basic Information

Formula
PmCo3P2
Alex-ID
agm005809229
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.93
ų
Cell a
3.6987
Å
Cell b
7.7489
Å
Cell c
9.1872
Å
α angle
106.20
°
β angle
90.00
°
γ angle
103.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCo3P2
Pm
3.00 · 16.7%
Co
9.00 · 50.0%
P
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8508
eV/atom
Corrected total energy
-126.1390
eV
Raw total energy
-126.1390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.0895
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C3_2319_spg12

Decomposition

PmCo3P2

Computed at

2023-08-24 06:35:10.259946

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005809229).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005809229
data_agm005809229
_cell_length_a     3.69874
_cell_length_b     7.74889
_cell_length_c     9.18723
_cell_angle_alpha  106.19726
_cell_angle_beta   90.00000
_cell_angle_gamma  103.80760
_cell_volume       244.93078
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.15484 0.30969 0.70021 1.00000
  Pm2 Pm 0.84516 0.69031 0.29979 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.04944 0.09889 0.33953 1.00000
  Co2 Co 0.95056 0.90111 0.66047 1.00000
  Co3 Co 0.21782 0.43565 0.39539 1.00000
  Co4 Co 0.78218 0.56435 0.60461 1.00000
  Co5 Co 0.62869 0.25738 0.21363 1.00000
  Co6 Co 0.37131 0.74262 0.78637 1.00000
  Co7 Co 0.50000 0.00000 0.50000 1.00000
  Co8 Co 0.32132 0.64264 0.03041 1.00000
  Co9 Co 0.67868 0.35736 0.96959 1.00000
  P1 P 0.19842 0.39685 0.13075 1.00000
  P2 P 0.80158 0.60315 0.86925 1.00000
  P3 P 0.47118 0.94235 0.22822 1.00000
  P4 P 0.52882 0.05765 0.77178 1.00000
  P5 P 0.35889 0.71778 0.54643 1.00000
  P6 P 0.64111 0.28222 0.45357 1.00000
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